ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate

C12H14ClFO3S — CID 113318090

IUPACethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate
SMILESCCOC(=O)C(C)CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO3S/c1-3-17-12(15)8(2)7-18(16)9-4-5-11(14)10(13)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyTXFIDETVWXFDMC-UHFFFAOYSA-N
MW292.76 g/mol
LogP2.79
Rot. Bonds5

About ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate

ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate (PubChem CID 113318090) has the molecular formula C12H14ClFO3S and a molecular weight of 292.76 g/mol. Its IUPAC name is ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate
PubChem CID113318090
Molecular FormulaC12H14ClFO3S
Molecular Weight292.76 g/mol
Exact Mass292.03
IUPAC Nameethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate
SMILESCCOC(=O)C(C)CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14ClFO3S/c1-3-17-12(15)8(2)7-18(16)9-4-5-11(14)10(13)6-9/h4-6,8H,3,7H2,1-2H3
InChIKeyTXFIDETVWXFDMC-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-chloro-4-fluorophenyl)sulfinylacetate
CID 115477193
methyl 2-acetamido-3-(3-chloro-4-fluorophenyl)sulfinylpropanoate
CID 115477184
2-chloro-4-(2,2-diethoxyethylsulfinyl)-1-fluorobenzene
CID 115477393
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 115477531
ethyl 3-[(4-chlorophenyl)methylsulfinyl]-2-methylpropanoate
CID 114790866
2-(3-chloro-4-fluorophenyl)sulfinyl-1-(4-methoxyphenyl)ethanamine
CID 115477299
ethyl 2-(3-chloro-4-fluorophenyl)-2-hydroxyacetate
CID 81166639
2-chloro-1-fluoro-4-methylsulfinylbenzene
CID 130622435
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
ethyl (3S)-3-amino-3-(3-chloro-4-fluorophenyl)-2,2-difluoropropanoate
CID 171246798
ethyl 2-(2,5-dichlorophenyl)-3-methylbutanoate
CID 55195804
ethyl 2-(4-chloro-3-fluorophenyl)-2-hydroxyacetate
CID 62215366

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate?
The IUPAC name of ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate (CID 113318090) is ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate.
What is the SMILES notation for ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate?
The canonical SMILES for ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate is CCOC(=O)C(C)CS(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate?
The InChIKey is TXFIDETVWXFDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO3S/c1-3-17-12(15)8(2)7-18(16)9-4-5-11(14)10(13)6-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate?
ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate has a molecular weight of 292.76 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloro-4-fluorophenyl)sulfinyl-2-methylpropanoate is sourced from PubChem (CID 113318090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).